<div dir="ltr"><div>Dear Lucas <br></div><div><div>Thank very much for your reply. I will try this.</div><div><br></div><div>Best</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Dec 29, 2019 at 6:19 AM Lucas Lodeiro <<a href="mailto:eluni...@gmail.com">eluni...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Hi.<div dir="auto">I can not see your file in my cellphone... But I guess, the band gap subestimation is due to the GGA functional used... This is a typical error of GGA... You can improve it using hybrid functionals o GW approximation. If your system is a solid, HSE functional could give you a very good gap... For a molecule organic B3LYP. That is as a first glance. The particular literature about your topic and material is important too.</div><div dir="auto"><br></div><div dir="auto">Regards</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El sáb., 28 de dic. de 2019 4:57 a. m., shabnam borji <<a href="mailto:shabna...@gmail.com" target="_blank">shabna...@gmail.com</a>> escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p><span style="font-family:arial,sans-serif"><font size="2">Hi<span lang="zh-CN">，</span>everyone<span lang="zh-CN">！</span></font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p><span style="font-family:arial,sans-serif"><font size="2">I try to calculation the
molecular orbitals (MOs) of a semiconductor. my
calculations produced
a series of <code>cube</code>
files of MOs.</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p><span style="font-family:arial,sans-serif"><font size="2"><a name="m_6563793546900765086_m_-1450929789798258123_tw-target-text" rel="noreferrer"></a><a name="m_6563793546900765086_m_-1450929789798258123_tw-target-text1" rel="noreferrer"></a><a name="m_6563793546900765086_m_-1450929789798258123_tw-target-text2" rel="noreferrer"></a>
HOMO and LUMO energy
are <span lang="en-US">close
to the values in article </span>but
the HOMO-LUMO gap is very smaller than experimental values.</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p><span style="font-family:arial,sans-serif"></span><span style="font-family:arial,sans-serif"><font size="2"><br></font></span>
</p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p><span style="font-family:arial,sans-serif"><font size="2">calculated gap = 2.840 ev</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p><span style="font-family:arial,sans-serif"><font size="2">experimental = 6 ev</font></span></p><span style="font-family:arial,sans-serif"><font size="2"></font></span><span style="font-family:arial,sans-serif"></span><span style="font-family:arial,sans-serif"></span><span style="font-family:arial,sans-serif"></span><p>
<span style="font-family:arial,sans-serif"><font size="2"><br></font></span>
</p><span style="font-family:arial,sans-serif"><font size="2">
</font></span><p><span style="font-family:arial,sans-serif"><font size="2">can anyone give me some
suggestions about my calculation? attached are my input and output
files.</font></span></p><span style="font-family:arial,sans-serif"><font size="2">
</font></span></div>
<p></p>
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